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IBS-ZINC01472973

 MMsINC code: MMs01770319
Type: Neutral
Formula: C23H23N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1cc(cc(c1)C)C)=CC(CCC)=C2C#N
InChI:   InChI=1/C23H22N4/c1-4-7-17-13-22(25-18-11-15(2)10-16(3)12-18)27-21-9-6-5-8-20(21)26-23(27)19(17)14-24/h5-6,8-13,25H,4,7H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.465 g/mol  logS: -7.04801  SlogP: 5.07362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130218  Sterimol/B1: 1.969  Sterimol/B2: 3.29176  Sterimol/B3: 5.66287
  Sterimol/B4: 13.0232  Sterimol/L: 15.4182 
 
 Surface and Volume Properties
  Accessible surface: 662.277  Positive charged surface: 408.543  Negative charged surface: 253.735  Volume: 368.375
  Hydrophobic surface: 520.461  Hydrophilic surface: 141.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01770320
IBS-ZINC01472973